3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H26ClF3N2O4 — CID 44524318

IUPAC3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25ClN2O2.C2HF3O2/c1-30-24-11-10-19(14-21(24)17-28-12-2-3-13-28)18-6-5-9-23(16-18)27-25(29)20-7-4-8-22(26)15-20;3-2(4,5)1(6)7/h4-11,14-16H,2-3,12-13,17H2,1H3,(H,27,29);(H,6,7)
InChIKeyJRNKDDKSXXMDEC-UHFFFAOYSA-N
MW534.96 g/mol
LogP6.50
Rot. Bonds6

About 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524318) has the molecular formula C27H26ClF3N2O4 and a molecular weight of 534.96 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524318
Molecular FormulaC27H26ClF3N2O4
Molecular Weight534.96 g/mol
Exact Mass534.15
IUPAC Name3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25ClN2O2.C2HF3O2/c1-30-24-11-10-19(14-21(24)17-28-12-2-3-13-28)18-6-5-9-23(16-18)27-25(29)20-7-4-8-22(26)15-20;3-2(4,5)1(6)7/h4-11,14-16H,2-3,12-13,17H2,1H3,(H,27,29);(H,6,7)
InChIKeyJRNKDDKSXXMDEC-UHFFFAOYSA-N
XLogP6.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524318) is 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JRNKDDKSXXMDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2.C2HF3O2/c1-30-24-11-10-19(14-21(24)17-28-12-2-3-13-28)18-6-5-9-23(16-18)27-25(29)20-7-4-8-22(26)15-20;3-2(4,5)1(6)7/h4-11,14-16H,2-3,12-13,17H2,1H3,(H,27,29);(H,6,7).
What are the key properties of 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.96 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).